N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide

C12H17N3O3 — CID 107211780

IUPACN-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide
SMILESNCCNC(=O)C(=O)NCc1cccc(CO)c1
InChIInChI=1S/C12H17N3O3/c13-4-5-14-11(17)12(18)15-7-9-2-1-3-10(6-9)8-16/h1-3,6,16H,4-5,7-8,13H2,(H,14,17)(H,15,18)
InChIKeyFHJRIRMTOBAWBN-UHFFFAOYSA-N
MW251.29 g/mol
LogP-1.13
Rot. Bonds5

About N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide

N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide (PubChem CID 107211780) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide
PubChem CID107211780
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide
SMILESNCCNC(=O)C(=O)NCc1cccc(CO)c1
InChIInChI=1S/C12H17N3O3/c13-4-5-14-11(17)12(18)15-7-9-2-1-3-10(6-9)8-16/h1-3,6,16H,4-5,7-8,13H2,(H,14,17)(H,15,18)
InChIKeyFHJRIRMTOBAWBN-UHFFFAOYSA-N
XLogP-1.13
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-N'-[[4-(hydroxymethyl)phenyl]methyl]oxamide
CID 107229543
N'-[[3-[[[2-oxo-2-(propylamino)acetyl]amino]methyl]phenyl]methyl]-N-propyloxamide
CID 2901283
4-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103796375
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
3-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylpropanamide;hydrochloride
CID 119775484
N'-[[3-(aminomethyl)phenyl]methyl]-N-(3-methoxypropyl)oxamide
CID 108506373
2-(3-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107210221
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
1-amino-N-[[3-(hydroxymethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 107218429
2-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-3-methylbutanamide
CID 107218396
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
N-[[3-(hydroxymethyl)phenyl]methyl]furan-2-carboxamide
CID 55204470

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide?
The IUPAC name of N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide (CID 107211780) is N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide.
What is the SMILES notation for N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide?
The canonical SMILES for N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide is NCCNC(=O)C(=O)NCc1cccc(CO)c1.
What is the InChIKey of N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide?
The InChIKey is FHJRIRMTOBAWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-4-5-14-11(17)12(18)15-7-9-2-1-3-10(6-9)8-16/h1-3,6,16H,4-5,7-8,13H2,(H,14,17)(H,15,18).
What are the key properties of N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide?
N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide has a molecular weight of 251.29 g/mol, XLogP of -1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[[3-(hydroxymethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 107211780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).